[molpro-user] Compiling molpro 2002.6 on IBM Power 5

Thu Mar 22 08:52:32 GMT 2007

I would suggest to try the latest version of molpro. Even with then the 
compilation is not straight forward. Please take a look at the mailing 
list archive. (search for AIX 5.3 in the subject line)

Toon

Joseph Lane wrote:
> Hi there
> 
> We are considering buying a new Power 5 system and are trying run some 
> benchmark calculations. However, I am struggling to compile molpro.
> 
> When I type
> 
> ./configure
> 
> I get "Sorry, but I cannot find a valid GNU make using any of the 
> commands gnumake GNUmake gmake make"
> 
> There is an appropriate version of gmake installed. This is the same 
> version as on our Itanium2 systen, which compiled with no problems.
> 
> gmake -v
> GNU Make 3.80
> Copyright (C) 2002  Free Software Foundation, Inc.
> This is free software; see the source for copying conditions.
> There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A
> PARTICULAR PURPOSE.
> 
> 
> If I remove the gmake checking lines in configure I get the following.
> 
> 
> getmachine was unable to identify your operating system correctly.
> Using g77 for bootstrap
> utilities/getmachine: line 335: FFLAGS=: command not found
> utilities/getmachine: line 336: FFLAGS=: command not found
> utilities/getmachine: line 338: utilities/machine.exe: No such file or 
> directory
> ARCHNAME=
> BASH=/bin/sh
> BASH_ARGC=([0]="1")
> BASH_ARGV=([0]="utilities/getmachine")
> BASH_LINENO=([0]="109" [1]="0")
> BASH_SOURCE=([0]="utilities/getmachine" [1]="./configure")
> BASH_VERSINFO=([0]="3" [1]="00" [2]="15" [3]="1" [4]="release" 
> [5]="powerpc-redhat-linux-gnu")
> BASH_VERSION='3.00.15(1)-release'
> BLASLIB=
> BLASLIB_amd64=
> BLASLIB_athlon=
> BLASLIB_p3=
> BLASLIB_p4=
> DIRSTACK=()
> DISPLAY=localhost:10.0
> EUID=502
> FFLAGS=
> GROUPS=()
> G_BROKEN_FILENAMES=1
> HISTSIZE=1000
> HOME=/home/jlane
> HOSTNAME=localhost.localdomain
> HOSTTYPE=powerpc
> IFS='
> '
> INPUTRC=/etc/inputrc
> IRIX64=0
> KDEDIR=/usr
> LANG=en_NZ.UTF-8
> LAPACKLIB=
> LESSOPEN='|/usr/bin/lesspipe.sh %s'
> LOGNAME=jlane
> LS_COLORS='no=00:fi=00:di=00;34:ln=00;36:pi=40;33:so=00;35:bd=40;33;01:cd=40;33;01:or=01;05;37;41:mi=01;05;37;41:ex=00;32:*.cmd=00;32:*.exe=00;32:*.com=00;32:*.btm=00;32:*.bat=00;32:*.sh=00;32:*.csh=00;32:*.tar=00;31:*.tgz=00;31:*.arj=00;31:*.taz=00;31:*.lzh=00;31:*.zip=00;31:*.z=00;31:*.Z=00;31:*.gz=00;31:*.bz2=00;31:*.bz=00;31:*.tz=00;31:*.rpm=00;31:*.cpio=00;31:*.jpg=00;35:*.gif=00;35:*.bmp=00;35:*.xbm=00;35:*.xpm=00;35:*.png=00;35:*.tif=00;35:' 
> 
> MACHTYPE=powerpc-redhat-linux-gnu
> MAIL=/var/spool/mail/jlane
> OPTERR=1
> OPTIND=1
> OSTYPE=linux-gnu
> PATH=/home/jlane/molpro2002.6/bin:/usr/kerberos/bin:/usr/local/bin:/bin:/usr/bin:/usr/X11R6/bin:/home/jlane/bin 
> 
> PIPESTATUS=([0]="127")
> POSIXLY_CORRECT=y
> PPID=16942
> PS4='+ '
> PWD=/home/jlane/molpro2002.6
> SHELL=/bin/bash
> SHELLOPTS=braceexpand:hashall:interactive-comments:posix
> SHLVL=2
> SSH_ASKPASS=/usr/libexec/openssh/gnome-ssh-askpass
> SSH_CLIENT='::ffff:139.80.19.152 6375 22'
> SSH_CONNECTION='::ffff:139.80.19.152 6375 ::ffff:192.168.32.1 22'
> SSH_TTY=/dev/pts/0
> TERM=xterm
> UID=502
> UN=ppc64
> USER=jlane
> _=
> args=
> batch=0
> bin=/home/jlane/molpro2002.6/bin
> cdef=' '
> cdefback=' '
> compflev=
> date='Thu Mar 22 11:00:30 NZST 2007'
> ftcflags=
> host=localhost.localdomain
> integer8=
> key=
> largefiles=1
> largefilesgiven=0
> lib=/home/jlane/molpro2002.6/lib
> libdir=
> machine=
> makemacros='FFLAGS=-fno-second-underscore FC=g77'
> mpp=0
> mppdir=
> mppgiven=0
> mppx=0
> nblas=0
> proc=' '
> selectblas=0
> selectlapack=0
> version=2002.6
> whichefc=
> whichifc=
> whichpgf=
> wrapper=
> ARCHNAME=
> BASH=/bin/sh
> BASH_ARGC=([0]="1")
> BASH_ARGV=([0]="utilities/getmachine")
> BASH_LINENO=([0]="109" [1]="0")
> BASH_SOURCE=([0]="utilities/getmachine" [1]="./configure")
> BASH_VERSINFO=([0]="3" [1]="00" [2]="15" [3]="1" [4]="release" 
> [5]="powerpc-redhat-linux-gnu")
> BASH_VERSION='3.00.15(1)-release'
> BLASLIB=
> BLASLIB_amd64=
> BLASLIB_athlon=
> BLASLIB_p3=
> BLASLIB_p4=
> DIRSTACK=()
> DISPLAY=localhost:10.0
> EUID=502
> FFLAGS=
> GROUPS=()
> G_BROKEN_FILENAMES=1
> HISTSIZE=1000
> HOME=/home/jlane
> HOSTNAME=localhost.localdomain
> HOSTTYPE=powerpc
> IFS='
> '
> INPUTRC=/etc/inputrc
> IRIX64=0
> KDEDIR=/usr
> LANG=en_NZ.UTF-8
> LAPACKLIB=
> LESSOPEN='|/usr/bin/lesspipe.sh %s'
> LOGNAME=jlane
> LS_COLORS='no=00:fi=00:di=00;34:ln=00;36:pi=40;33:so=00;35:bd=40;33;01:cd=40;33;01:or=01;05;37;41:mi=01;05;37;41:ex=00;32:*.cmd=00;32:*.exe=00;32:*.com=00;32:*.btm=00;32:*.bat=00;32:*.sh=00;32:*.csh=00;32:*.tar=00;31:*.tgz=00;31:*.arj=00;31:*.taz=00;31:*.lzh=00;31:*.zip=00;31:*.z=00;31:*.Z=00;31:*.gz=00;31:*.bz2=00;31:*.bz=00;31:*.tz=00;31:*.rpm=00;31:*.cpio=00;31:*.jpg=00;35:*.gif=00;35:*.bmp=00;35:*.xbm=00;35:*.xpm=00;35:*.png=00;35:*.tif=00;35:' 
> 
> MACHTYPE=powerpc-redhat-linux-gnu
> MAIL=/var/spool/mail/jlane
> OPTERR=1
> OPTIND=1
> OSTYPE=linux-gnu
> PATH=/home/jlane/molpro2002.6/bin:/usr/kerberos/bin:/usr/local/bin:/bin:/usr/bin:/usr/X11R6/bin:/home/jlane/bin 
> 
> PIPESTATUS=([0]="0")
> POSIXLY_CORRECT=y
> PPID=16942
> PS4='+ '
> PWD=/home/jlane/molpro2002.6
> SHELL=/bin/bash
> SHELLOPTS=braceexpand:hashall:interactive-comments:posix
> SHLVL=2
> SSH_ASKPASS=/usr/libexec/openssh/gnome-ssh-askpass
> SSH_CLIENT='::ffff:139.80.19.152 6375 22'
> SSH_CONNECTION='::ffff:139.80.19.152 6375 ::ffff:192.168.32.1 22'
> SSH_TTY=/dev/pts/0
> TERM=xterm
> UID=502
> UN=ppc64
> USER=jlane
> _=utilities/machine.exe
> args=
> batch=0
> bin=/home/jlane/molpro2002.6/bin
> cdef=' '
> cdefback=' '
> compflev=
> date='Thu Mar 22 11:00:30 NZST 2007'
> ftcflags=
> host=localhost.localdomain
> integer8=0
> key=
> largefiles=1
> largefilesgiven=0
> lib=/home/jlane/molpro2002.6/lib
> libdir=
> machine=
> makemacros='FFLAGS=-fno-second-underscore FC=g77'
> mpp=0
> mppdir=
> mppgiven=0
> mppx=0
> nblas=0
> proc=' '
> selectblas=0
> selectlapack=0
> version=2002.6
> whichefc=
> whichifc=
> whichpgf=
> wrapper=
> If you believe the error is not your fault,
> please email molpro-support at tc.bham.ac.uk with this error, specifying 
> operating
> system type and version, compiler type and version and any other
> information which would be useful. Exiting ...
> 
> 
> [jlane at localhost molpro2002.6]$ uname -a
> Linux localhost.localdomain 2.6.9-34.EL #1 SMP Fri Feb 24 16:46:57 EST 
> 2006 ppc64 ppc64 ppc64 GNU/Linux
> 
> 
> 
> Any help compiling, or comparative benchmarks of a Power 5 system (to 
> either a 2.4GHz Opeteron, 1.6 GHz Itanium2, or 3.2GHz Pentium 4, or 
> similar) would be most appreciated.
> 
> 
> 
> Cheers
> 
> 
> Jo
> 
> 
> --Joseph Lane
> Department of Chemistry
> University of Otago
> P.O. Box 56
> Dunedin, New Zealand
> ph +64 3 479 5378
> email : jlane at alkali.otago.ac.nz